68 lines
4.5 KiB
Plaintext
68 lines
4.5 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: quenching
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions fromtoQuench_34.xyz
|
|
read_input> Finish reading initial positions
|
|
read_input> Validating positions
|
|
read_input> Initializing random number generator
|
|
read_input> Checking program
|
|
read_rgl> START READING FILE ../pot.pot
|
|
read_rgl>> END READING FILE ../pot.pot
|
|
READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
|
|
READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
|
|
read_rgl> PARAMETERS SELECTION
|
|
FOR IMET1 :: Ag 4
|
|
ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
|
|
p :: 10.850000000000000 q :: 3.1800000000000002
|
|
ATOMIC RADIUS :: 1.4450000999999999
|
|
choice_pot> values:
|
|
frac = 0.12062503764379931 arete = 4.0870774781009569
|
|
choice_pot> mass is== 108.00000000000000 for elem1=
|
|
read_input> ntipo1 = 34 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 50
|
|
main_MD> Size of nv and nvoiz: 34 3400
|
|
main_MD> Size of nv and nvoiz: 34 3400
|
|
main_MD> Number of time-steps (npas) = 50000
|
|
main_MD> Number of CVs (num_cv) = 1
|
|
main_MD> Max allowed number of atoms = 2900
|
|
main_MD> Max number of atoms = 34
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> 0.16330235381049824 -6.0874583245566029E-002 -0.22108034243978547 initial drift of cluster / NP1 for coalescence
|
|
init> 0.41838104861619374 0.32599662880267094 0.24853271110101360 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9767987710577065E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.28801 -3.63395 -3.25957
|
|
force_rgl> df(natom) -0.55490 -0.30311 0.96001
|
|
preparo> THERMALIZATION PROCESS AT 338.26667395669290
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -81.545188248940576 1.2512288741673621 -82.796417123107943 3.9505813976776073E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for quenching
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.49784 -0.92774 -0.22166
|
|
force_rgl> df(natom) 1.41802 1.06277 1.12960
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -81.5469146 -83.5270338 1.9801192 -81.5467444 1.7869 402.1445
|
|
10.0000 -81.5476362 -83.3264125 1.7787763 -81.5467218 1.7869 396.4784
|
|
15.0000 -81.5466930 -83.5700360 2.0233430 -81.5468597 1.7868 406.9474
|
|
20.0000 -81.5464872 -83.1891944 1.6427072 -81.5467087 1.7869 386.4349
|
|
25.0000 -81.5462426 -83.0687856 1.5225430 -81.5467340 1.7869 382.7323
|
|
30.0000 -81.5465392 -83.3359708 1.7894316 -81.5466992 1.7869 387.3549
|
|
35.0000 -81.5465002 -83.1957305 1.6492302 -81.5466660 1.7869 385.4700
|
|
40.0000 -81.5466410 -83.1996613 1.6530203 -81.5466663 1.7869 391.3311
|
|
45.0000 -81.5457013 -83.2674086 1.7217073 -81.5467680 1.7869 398.2279
|
|
50.0000 -81.5477828 -83.4812001 1.9334173 -81.5467289 1.7869 403.3064
|
|
55.0000 -85.1238807 -85.1238921 0.0000113 -85.0671232 1.4514 4.4215
|
|
60.0000 -85.1239344 -85.1239344 0.0000000 -85.1239293 1.4460 0.0002
|
|
65.0000 -85.1239344 -85.1239344 0.0000000 -85.1239344 1.4460 0.0000
|
|
65.000000000000000 QUENCHING END FOR TPAR<TMIN -85.123934439179095 1.8377157293788316E-011
|